63327753
  -OEChem-04162418353D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.3008    2.7876    0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.6431   -0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.7998   -0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    0.6731    0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    1.4194    0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5282    2.1046   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.0628    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    1.9426   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.9898   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.4972    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.3348   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.8330   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -2.3514   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -1.8587    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -2.7859    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    1.0454    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.2486   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -1.6557   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940   -0.4672    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    1.8986    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    1.7027   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    3.1798   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    1.3150    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.6435   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -0.6839   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.2127    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.2231   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -3.0733   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -2.1968    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -3.8458    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    1.9619    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -2.1532   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -2.5345   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -2.0196   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.0703   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924   -0.7477    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63327753

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
77
8
127
113
20
69
136
50
42
87
97
5
108
89
122
58
37
142
56
107
150
27
96
92
21
88
78
34
57
38
62
91
47
61
138
112
162
15
147
144
30
59
110
111
159
65
145
54
118
105
134
10
66
123
49
45
109
143
146
100
23
17
46
85
26
141
81
121
164
73
48
16
106
35
119
60
125
131
95
72
53
51
28
6
93
126
94
98
29
11
104
157
165
24
116
102
39
160
43
156
128
14
139
40
120
130
4
117
86
64
101
137
103
7
36
135
152
84
132
18
90
83
99
19
133
55
155
33
31
32
13
129
9
80
153
115
70
114
22
3
124
79
149
154
41
68
148
161
163
63
52
75
67
71
25
151
2
140
158
166
74
12
82
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 0.12
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 0.14
19 0.16
2 -0.99
23 0.36
24 0.36
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
36 0.15
4 -0.62
5 0.41
6 0.06
7 -0.14
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 4 11 12 16 17 19 rings
6 7 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
03C64E0900000001

> <PUBCHEM_MMFF94_ENERGY>
52.6873

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409447002976250905
11578080 2 17984949723016131817
12403259 327 15697704931373937583
12553582 1 18265328404712601990
12596599 1 18412550890232264579
13533116 47 18413107290982772203
13583140 156 18263084469906656125
14178342 30 18056460975464118105
14251711 518 18337659807210474414
15279307 12 18270400619423491543
15375462 189 18410291427975065241
19422 9 18342741797356736539
20291156 8 18338237046572564219
20442098 301 18271800203278457183
20645477 70 18261943111885137839
21427221 339 18128274297859140209
21634736 98 18337395916272887698
21731516 1 18191577558514818050
22445834 79 18341611568312718141
2255824 54 18119811567050288589
23419403 2 13852554016905946832
23598291 2 18342458114798399767
238 59 17972871737981448195
3323516 105 18113346327125438387
34934 24 18342173388468558349
474 4 18189617314024135500
7097593 13 18341897407060629949
81228 2 17543881548007583136
8272917 22 18260834817096746469

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
6.66
2.98
1.28
4.24
0.08
0
-0.85
-0.2
-2.12
0
0.14
-0.51
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.157

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$